ACCESSION: MSBNK-RIKEN-PR100516
RECORD_TITLE: D-Glucosamine-6-phosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-Glucosamine-6-phosphate
CH$NAME: 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
CH$COMPOUND_CLASS: Natural Product; Carbohydrate; Phosphates
CH$FORMULA: C₆H₁₄NO₈P
CH$EXACT_MASS: 259.04570
CH$SMILES: O[C@@H](O1)[C@H](N)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
CH$LINK: CAS 3616-42-0
CH$LINK: CHEMSPIDER 388356
CH$LINK: KEGG C00352
CH$LINK: KNAPSACK C00019580
CH$LINK: PUBCHEM CID:439217
CH$LINK: INCHIKEY XHMJOUIAFHJHBW-UKFBFLRUSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 258.0379
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002b-9010000000-8a6a96ec67621a842ce8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.9596 609 689
  96.9694 882.8 999
  199.0013 100.7 114
  258.0379 217.2 246
//